chempirical

Benzisoxazole

C7H5NOCAS 271-95-4119.12 g/mol

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Properties

Molecular formula
C7H5NO
Molar mass
119.12 g/mol
Exact mass
119.0371 Da
Density
1.1729 g/mL (at 20.4 °C)
Melting point
139 °C
Boiling point
100 °C
logP
1.83Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 33 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
271-95-4
SMILES
c1ccc2oncc2c1
InChIKey
KTZQTRPPVKQPFO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • 1,2-Benzisoxazole
  • Indoxazene
  • 1-Oxa-2-azaindene
  • 1-Oxa-2-aza-1H-indene
  • Benzo[d]isoxazole
  • Benzo[1,2-d]isoxazole
  • 1,2-Benzoxazole

Work with Benzisoxazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phthalazine253-52-139 % similar Benzofuran271-89-638 % similar Naphthalene91-20-335 % similar Isoquinoline119-65-333 % similar 2-Bromo-1-benzofuran54008-77-433 % similar Coumarin91-64-533 % similar 3-Chloro-1,2-benzoxazole16263-52-832 % similar 1,2-Benzisoxazol-3(2H)-one21725-69-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Phenyl isocyanate103-71-9 Anthranil271-58-9 Benzoxazole273-53-0 2-Hydroxybenzonitrile611-20-1 4-Cyanophenol767-00-0 3-Cyanophenol873-62-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia